Molecule card · MolClass #42948

7969418

7969418: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7969418Mitochondrial Fusion · compound_name
MolClass ID: 42948
InChIKey: PWIMOTIRQWQBPO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C=2C(=O)C(=O)C=2(NCCCOC(C)C)
Standard InChI: InChI=1S/C17H27N3O5/c1-4-24-17(23)20-9-7-19(8-10-20)14-13(15(21)16(14)22)18-6-5-11-25-12(2)3/h12,18H,4-11H2,1-3H3
Stored Murcko scaffold: [N]1CCN(C2=C[CH][CH]2)CC1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

14737109#41235
14731947#41420
14735404#46918

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.631; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7969418